[gmx-users] gmx_mpi -nt
jalemkul at vt.edu
Mon Apr 23 23:47:33 CEST 2018
On 4/23/18 5:45 PM, Alex wrote:
> On Mon, Apr 23, 2018 at 5:38 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 4/23/18 4:55 PM, Alex wrote:
>>> Dear all,
>>> My gxm_mpi works fine, however, due to the doman decompistion error of a
>>> system of mine, I want to use the *gmx_mpi mdrun with -nt XXX*, but the
>>> gromacs states that I can not use -nt as gromacs builds without
>>> so, I was wondering which flag I should use in compilation of gromacs to
>>> able to use gmx_mpi with -nt option?
>> It's the default behavior. If you want it, don't compile using an external
>> MPI library.
> For the one I have I used something like "cmake .. -DGMX_MPI=ON
> -DGMX_FFT_LIBRARY=mkl -DREGRESSIONTEST_PATH=ON -DCMAKE_INSTALL_PREFIX=/home/
> What change should I do on the above cmake ... ?
> If you mean I should do -DGMX_MPI=OFF , then can it run in parallel with
> -nt at the end?
Yes. See the installation instructions where this is discussed.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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